N-(1-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 384100
• 分子式: C23H26N6O4
• 平均质量: 450.49034
• 单一同位素质量: 450.20155334
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2nccc2C)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccc2c(c1)OCO2)CCn1nccc1C
• InChI: InChI=1S/C23H26N6O4/c1-16-4-9-24-28(16)13-8-22(30)27-11-6-18(7-12-27)29-21(5-10-25-29)26-23(31)17-2-3-19-20(14-17)33-15-32-19/h2-5,9-10,14,18H,6-8,11-13,15H2,1H3,(H,26,31)
• InChIKey: PTPIRZXFUYSVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-(2-{1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(1-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9977697
• LogD (pH = 7.4): 0.99821806
• Log P: 0.99822456
• 摩尔折射率: 143.4888 cm^3
• 极化性: 45.651386 Å^3
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.52
• LOG S: -5.16
• 极化表面积: 103.51 Å^2
• 可自由旋转的化学键: 6